N-[[2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,2,2-trimethyloxane-4-carboxamide

C19H25ClN4O3S2 — CID 87095163

IUPACN-[[2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,2,2-trimethyloxane-4-carboxamide
SMILESCN(Cc1csc(NC(=O)NCc2ccc(Cl)s2)n1)C(=O)C1CCOC(C)(C)C1
InChIInChI=1S/C19H25ClN4O3S2/c1-19(2)8-12(6-7-27-19)16(25)24(3)10-13-11-28-18(22-13)23-17(26)21-9-14-4-5-15(20)29-14/h4-5,11-12H,6-10H2,1-3H3,(H2,21,22,23,26)
InChIKeyDKCLNYIZNOXELP-UHFFFAOYSA-N
MW457.02 g/mol
LogP4.34
Rot. Bonds6

About N-[[2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,2,2-trimethyloxane-4-carboxamide

N-[[2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,2,2-trimethyloxane-4-carboxamide (PubChem CID 87095163) has the molecular formula C19H25ClN4O3S2 and a molecular weight of 457.02 g/mol. Its IUPAC name is N-[[2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,2,2-trimethyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[[2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,2,2-trimethyloxane-4-carboxamide
PubChem CID87095163
Molecular FormulaC19H25ClN4O3S2
Molecular Weight457.02 g/mol
Exact Mass456.11
IUPAC NameN-[[2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,2,2-trimethyloxane-4-carboxamide
SMILESCN(Cc1csc(NC(=O)NCc2ccc(Cl)s2)n1)C(=O)C1CCOC(C)(C)C1
InChIInChI=1S/C19H25ClN4O3S2/c1-19(2)8-12(6-7-27-19)16(25)24(3)10-13-11-28-18(22-13)23-17(26)21-9-14-4-5-15(20)29-14/h4-5,11-12H,6-10H2,1-3H3,(H2,21,22,23,26)
InChIKeyDKCLNYIZNOXELP-UHFFFAOYSA-N
XLogP4.34
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.02
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,2,2-trimethyloxane-4-carboxamide?
The IUPAC name of N-[[2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,2,2-trimethyloxane-4-carboxamide (CID 87095163) is N-[[2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,2,2-trimethyloxane-4-carboxamide.
What is the SMILES notation for N-[[2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,2,2-trimethyloxane-4-carboxamide?
The canonical SMILES for N-[[2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,2,2-trimethyloxane-4-carboxamide is CN(Cc1csc(NC(=O)NCc2ccc(Cl)s2)n1)C(=O)C1CCOC(C)(C)C1.
What is the InChIKey of N-[[2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,2,2-trimethyloxane-4-carboxamide?
The InChIKey is DKCLNYIZNOXELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O3S2/c1-19(2)8-12(6-7-27-19)16(25)24(3)10-13-11-28-18(22-13)23-17(26)21-9-14-4-5-15(20)29-14/h4-5,11-12H,6-10H2,1-3H3,(H2,21,22,23,26).
What are the key properties of N-[[2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,2,2-trimethyloxane-4-carboxamide?
N-[[2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,2,2-trimethyloxane-4-carboxamide has a molecular weight of 457.02 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,2,2-trimethyloxane-4-carboxamide is sourced from PubChem (CID 87095163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).